3-amino-N-(6-bromoquinolin-8-yl)-4-(methoxymethyl)-6-methyl-1-benzothiophene-2-carboxamide

C21H18BrN3O2S — CID 129087729

IUPAC3-amino-N-(6-bromoquinolin-8-yl)-4-(methoxymethyl)-6-methyl-1-benzothiophene-2-carboxamide
SMILESCOCc1cc(C)cc2sc(C(=O)Nc3cc(Br)cc4cccnc34)c(N)c12
InChIInChI=1S/C21H18BrN3O2S/c1-11-6-13(10-27-2)17-16(7-11)28-20(18(17)23)21(26)25-15-9-14(22)8-12-4-3-5-24-19(12)15/h3-9H,10,23H2,1-2H3,(H,25,26)
InChIKeyUIVJBYLSVWKSAI-UHFFFAOYSA-N
MW456.37 g/mol
LogP5.50
Rot. Bonds4

About 3-amino-N-(6-bromoquinolin-8-yl)-4-(methoxymethyl)-6-methyl-1-benzothiophene-2-carboxamide

3-amino-N-(6-bromoquinolin-8-yl)-4-(methoxymethyl)-6-methyl-1-benzothiophene-2-carboxamide (PubChem CID 129087729) has the molecular formula C21H18BrN3O2S and a molecular weight of 456.37 g/mol. Its IUPAC name is 3-amino-N-(6-bromoquinolin-8-yl)-4-(methoxymethyl)-6-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-(6-bromoquinolin-8-yl)-4-(methoxymethyl)-6-methyl-1-benzothiophene-2-carboxamide
PubChem CID129087729
Molecular FormulaC21H18BrN3O2S
Molecular Weight456.37 g/mol
Exact Mass455.03
IUPAC Name3-amino-N-(6-bromoquinolin-8-yl)-4-(methoxymethyl)-6-methyl-1-benzothiophene-2-carboxamide
SMILESCOCc1cc(C)cc2sc(C(=O)Nc3cc(Br)cc4cccnc34)c(N)c12
InChIInChI=1S/C21H18BrN3O2S/c1-11-6-13(10-27-2)17-16(7-11)28-20(18(17)23)21(26)25-15-9-14(22)8-12-4-3-5-24-19(12)15/h3-9H,10,23H2,1-2H3,(H,25,26)
InChIKeyUIVJBYLSVWKSAI-UHFFFAOYSA-N
XLogP5.50
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.37
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-(4-bromo-2-fluorophenyl)-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 126379375
3-amino-N-(2-ethylphenyl)-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 1209422
3-amino-N-(2-ethoxyphenyl)-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 1093411
3-amino-N-(2-cyanophenyl)-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 126069710
2,6-dimethoxy-N-(6-methylquinolin-8-yl)benzamide
CID 110715570
2-[[3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carbonyl]amino]-4-nitrophenolate
CID 7030010
3-amino-N-(4-ethylphenyl)-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 5302650
N-(6-methoxyquinolin-8-yl)benzamide
CID 684962
3-amino-4,6-dimethyl-N-pyridin-3-ylthieno[3,2-c]pyridine-2-carboxamide
CID 81036760
5-methyl-N-(6-methylquinolin-8-yl)pyrazine-2-carboxamide
CID 147349053
2-amino-N-(2-methoxy-3-pyridinyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 55115300
N-(6-methylquinolin-8-yl)-2-phenoxyacetamide
CID 110715572

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(6-bromoquinolin-8-yl)-4-(methoxymethyl)-6-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-N-(6-bromoquinolin-8-yl)-4-(methoxymethyl)-6-methyl-1-benzothiophene-2-carboxamide (CID 129087729) is 3-amino-N-(6-bromoquinolin-8-yl)-4-(methoxymethyl)-6-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-N-(6-bromoquinolin-8-yl)-4-(methoxymethyl)-6-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-N-(6-bromoquinolin-8-yl)-4-(methoxymethyl)-6-methyl-1-benzothiophene-2-carboxamide is COCc1cc(C)cc2sc(C(=O)Nc3cc(Br)cc4cccnc34)c(N)c12.
What is the InChIKey of 3-amino-N-(6-bromoquinolin-8-yl)-4-(methoxymethyl)-6-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is UIVJBYLSVWKSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O2S/c1-11-6-13(10-27-2)17-16(7-11)28-20(18(17)23)21(26)25-15-9-14(22)8-12-4-3-5-24-19(12)15/h3-9H,10,23H2,1-2H3,(H,25,26).
What are the key properties of 3-amino-N-(6-bromoquinolin-8-yl)-4-(methoxymethyl)-6-methyl-1-benzothiophene-2-carboxamide?
3-amino-N-(6-bromoquinolin-8-yl)-4-(methoxymethyl)-6-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 456.37 g/mol, XLogP of 5.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(6-bromoquinolin-8-yl)-4-(methoxymethyl)-6-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 129087729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).